diflufenican_CONF2_gas

Title:	diflufenican_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358195
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H11F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diflufenican_CONF2_gas
H	-2.844473	0.540649	0.887018
C	-2.711114	-0.325875	0.256615
C	-3.717355	-1.271859	0.129029
C	-4.983463	-1.106903	0.915974
C	-3.541270	-2.392714	-0.671964
C	-2.348875	-2.561489	-1.353334
C	-1.340090	-1.617843	-1.248553
H	-0.406069	-1.745808	-1.779528
C	-1.530773	-0.507569	-0.445010
O	-0.456152	0.338683	-0.311350
F	-5.298083	0.179178	1.093775
F	-4.872769	-1.654133	2.132093
F	-6.021738	-1.695010	0.314892
H	-2.203389	-3.432510	-1.977004
H	1.300097	4.449278	-0.058268
C	0.448123	3.818758	-0.271713
C	0.599003	2.442259	-0.159686
C	-0.551675	1.683528	-0.431742
N	-1.700036	2.191436	-0.795584
C	-1.810876	3.507242	-0.909235
H	-2.780788	3.877491	-1.219442
C	-0.764139	4.370454	-0.650473
H	-0.889739	5.439186	-0.744522
H	-4.324260	-3.131233	-0.770172
C	1.967747	1.954221	0.225047
O	2.793509	2.744501	0.630724
N	2.213399	0.631391	0.046071
F	6.871079	-2.278491	0.512170
C	5.753733	-1.552242	0.423494
C	5.710021	-0.288220	0.971536
H	6.574959	0.114655	1.479721
C	4.550781	0.466870	0.867510
H	4.525060	1.454724	1.295235
C	3.427388	-0.034736	0.212082
C	3.526583	-1.320397	-0.318582
F	2.456663	-1.826424	-0.956100
C	4.660575	-2.093198	-0.225689
H	4.689903	-3.084853	-0.655809
H	1.444868	0.068035	-0.280729

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.079841
C2	C9	1.385098
C2	C3	1.386970
C3	C5	1.388853
C3	C4	1.499841
C4	F12	1.338155
C4	F13	1.336108
C4	F11	1.335890
C5	C6	1.383675
C5	H24	1.080800
C6	H14	1.081114
C6	C7	1.385314
C7	C9	1.383745
C7	H8	1.081991
C9	O10	1.374343
O10	C18	1.353598
H15	C16	1.081191
C16	C17	1.389268
C16	C22	1.384705
C17	C25	1.503217
C17	C18	1.404901
C18	N19	1.307320
N19	C20	1.325348
C20	C22	1.381214
C20	H21	1.083532
C22	H23	1.080189
C25	O26	1.212848
C25	N27	1.357298
N27	H39	1.007377
N27	C34	1.394652
F28	C29	1.335576
C29	C37	1.381690
C29	C30	1.378409
C30	C32	1.387379
C30	H31	1.081054
C32	H33	1.076785
C32	C34	1.393989
C34	C35	1.394406
C35	C37	1.375423
C35	F36	1.344329
C37	H38	1.081315

Total SCF energy

	Value	Units
Total Energy	-1490.00799449	Eh
Nuclear Repulsion	2519.30548876	Eh
Electronic Energy	-4009.31348325	Eh
One Electron Energy	-7052.27186446	Eh
Two Electron Energy	3042.95838122	Eh
Potential Energy	-2974.49978692	Eh
Kinetic Energy	1484.49179243	Eh
Virial Ratio	2.00371589
Dispersion correction	-0.017782552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.06058	-11.20861	-0.14803
y	11.16689	-11.03416	0.13274
z	-6.70780	5.93385	-0.77395
μ [Debye]			2.03111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.00799449	Eh
Final Single Point Energy	-1490.02577704
Nuclear Repulsion	2519.30548876	Eh
Dispersion correction	-0.017782552	Eh

Report data

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